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The purpose of this paper is to develop a computational model for the simulation of heterojunction organic photovoltaic devices with a specific application to a light harvesting capacitor (LHC) consisting of a double layer of organic materials connected in series with two insulating layers and an external resistive load.

The model is based on a coupled system of nonlinear partial and ordinary differential equations describing current flow throughout the external resistive load as the result of exciton generation in the bulk, exciton dissociation into bonded pairs at the acceptor-donor material interface, and electron/hole charge generation and drift-diffusion transport in the two device materials.

Numerical simulation results are shown to be in good agreement with measured on-off transient currents and allow for novel insight on the microscopical phenomena which affect the external LHC performance, in particular, the widely different time scales at which such phenomena occur and their relation to the overall device dynamics.

The LHC demonstrates the viability of a novel approach for converting light energy into an electric current without a steady state flow of free charge carriers through the semiconducting layers. The new insight about the microscopic working principles that determine the macroscopically observed behavior of the LHC obtained via the model proposed in this paper are expected to serve as a basis for studying techniques for exploiting the full potential of the LHC.